1-[(3-chloro-2-hydroxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-phenylurea

C21H18ClFN2O2 — CID 46229355

IUPAC1-[(3-chloro-2-hydroxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)N(Cc1ccc(F)cc1)Cc1cccc(Cl)c1O
InChIInChI=1S/C21H18ClFN2O2/c22-19-8-4-5-16(20(19)26)14-25(13-15-9-11-17(23)12-10-15)21(27)24-18-6-2-1-3-7-18/h1-12,26H,13-14H2,(H,24,27)
InChIKeyLEJHECNHNIKBPL-UHFFFAOYSA-N
MW384.84 g/mol
LogP5.42
Rot. Bonds5

About 1-[(3-chloro-2-hydroxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-phenylurea

1-[(3-chloro-2-hydroxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-phenylurea (PubChem CID 46229355) has the molecular formula C21H18ClFN2O2 and a molecular weight of 384.84 g/mol. Its IUPAC name is 1-[(3-chloro-2-hydroxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[(3-chloro-2-hydroxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-phenylurea
PubChem CID46229355
Molecular FormulaC21H18ClFN2O2
Molecular Weight384.84 g/mol
Exact Mass384.10
IUPAC Name1-[(3-chloro-2-hydroxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)N(Cc1ccc(F)cc1)Cc1cccc(Cl)c1O
InChIInChI=1S/C21H18ClFN2O2/c22-19-8-4-5-16(20(19)26)14-25(13-15-9-11-17(23)12-10-15)21(27)24-18-6-2-1-3-7-18/h1-12,26H,13-14H2,(H,24,27)
InChIKeyLEJHECNHNIKBPL-UHFFFAOYSA-N
XLogP5.42
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.84
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-hydroxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-phenylurea?
The IUPAC name of 1-[(3-chloro-2-hydroxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-phenylurea (CID 46229355) is 1-[(3-chloro-2-hydroxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-phenylurea.
What is the SMILES notation for 1-[(3-chloro-2-hydroxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-phenylurea?
The canonical SMILES for 1-[(3-chloro-2-hydroxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-phenylurea is O=C(Nc1ccccc1)N(Cc1ccc(F)cc1)Cc1cccc(Cl)c1O.
What is the InChIKey of 1-[(3-chloro-2-hydroxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-phenylurea?
The InChIKey is LEJHECNHNIKBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O2/c22-19-8-4-5-16(20(19)26)14-25(13-15-9-11-17(23)12-10-15)21(27)24-18-6-2-1-3-7-18/h1-12,26H,13-14H2,(H,24,27).
What are the key properties of 1-[(3-chloro-2-hydroxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-phenylurea?
1-[(3-chloro-2-hydroxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-phenylurea has a molecular weight of 384.84 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2-hydroxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-phenylurea is sourced from PubChem (CID 46229355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).